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author:

Wang Lingling (Wang Lingling.) [1] | Chen Wenkai (Chen Wenkai.) [2] (Scholars:陈文凯) | Lu Chunhai (Lu Chunhai.) [3] | Li Yi (Li Yi.) [4] (Scholars:李奕)

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Scopus SCIE PKU CSCD

Abstract:

The adsorption of ethylene on FeO(100) surface has been studied with a periodic slab model by PW91 of GGA within the framework of the density functional theory. The calculated results indicated that ethylene adsorption on the surface hollow site forming double or bonds was the most favorable structure with the predicted adsorption energy of 86.8 kJ/mol. The analysis of density of states, charge population, orbitals, and vibrational frequencies before and after the adsorption showed that Fe 3d electrons donated to the anti-bonding pi orbital of ethylene and the adsorbed ethylene rehybridized from sp(2) to sp(3) partly.

Keyword:

adsorption density functional theory ethylene iron monoxide

Community:

  • [ 1 ] [Wang Lingling]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Chen Wenkai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Li Yi]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Lu Chunhai]China Acad Engn Phys, Mianyang 621900, Sichuan, Peoples R China

Reprint 's Address:

  • 王玲玲

    [Wang Lingling]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China

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Source :

CHINESE JOURNAL OF CATALYSIS

ISSN: 0253-9837

CN: 21-1601/O6

Year: 2009

Issue: 6

Volume: 30

Page: 560-564

0 . 7 8 6

JCR@2009

1 5 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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